[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate

C34H30FN3O8 — CID 121423145

About [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate

[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate (PubChem CID 121423145) has the molecular formula C34H30FN3O8 and a molecular weight of 627.63 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
• PubChem CID: 121423145
• Molecular Formula: C34H30FN3O8
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.20
• IUPAC Name: [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1OC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H30FN3O8/c1-20-27(26-12-7-22(35)17-29(26)28(20)18-32(39)36-19-24-6-5-13-37(24)2)14-21-15-30(43-3)33(31(16-21)44-4)46-34(40)45-25-10-8-23(9-11-25)38(41)42/h5-17H,18-19H2,1-4H3,(H,36,39)/b27-14-
• InChIKey: WJKHZTNOLXOTPQ-VYYCAZPPSA-N
• XLogP: 6.70
• TPSA: 131.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?

The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate (CID 121423145) is [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1OC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?

The InChIKey is WJKHZTNOLXOTPQ-VYYCAZPPSA-N. The full InChI is InChI=1S/C34H30FN3O8/c1-20-27(26-12-7-22(35)17-29(26)28(20)18-32(39)36-19-24-6-5-13-37(24)2)14-21-15-30(43-3)33(31(16-21)44-4)46-34(40)45-25-10-8-23(9-11-25)38(41)42/h5-17H,18-19H2,1-4H3,(H,36,39)/b27-14-.

What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?

[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate has a molecular weight of 627.63 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 121423145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).